5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole

C16H18ClN5O2 — CID 121331361

IUPAC5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
SMILESCOc1c(Cl)cc(-n2cccn2)c2oc(N3CCNCC3C)nc12
InChIInChI=1S/C16H18ClN5O2/c1-10-9-18-5-7-21(10)16-20-13-14(23-2)11(17)8-12(15(13)24-16)22-6-3-4-19-22/h3-4,6,8,10,18H,5,7,9H2,1-2H3
InChIKeyVLOOSTPRMBDAFE-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.47
Rot. Bonds3

About 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole

5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole (PubChem CID 121331361) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
PubChem CID121331361
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
SMILESCOc1c(Cl)cc(-n2cccn2)c2oc(N3CCNCC3C)nc12
InChIInChI=1S/C16H18ClN5O2/c1-10-9-18-5-7-21(10)16-20-13-14(23-2)11(17)8-12(15(13)24-16)22-6-3-4-19-22/h3-4,6,8,10,18H,5,7,9H2,1-2H3
InChIKeyVLOOSTPRMBDAFE-UHFFFAOYSA-N
XLogP2.47
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The IUPAC name of 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole (CID 121331361) is 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole is COc1c(Cl)cc(-n2cccn2)c2oc(N3CCNCC3C)nc12.
What is the InChIKey of 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The InChIKey is VLOOSTPRMBDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-10-9-18-5-7-21(10)16-20-13-14(23-2)11(17)8-12(15(13)24-16)22-6-3-4-19-22/h3-4,6,8,10,18H,5,7,9H2,1-2H3.
What are the key properties of 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole has a molecular weight of 347.81 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole is sourced from PubChem (CID 121331361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).